1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(phenylmethyl)-

Base Information

• Chemical Name: 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(phenylmethyl)-
• CAS No.: 63908-22-5
• Molecular Formula: C13H12 N4 O2
• Molecular Weight: 256.26
• DSSTox Substance ID: DTXSID10213604
• Nikkaji Number: J361.820J

Synonyms:BRN 1144332;Xanthine, 3-benzyl-1-methyl-;1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(phenylmethyl)-;63908-22-5;1-Methyl-3-benzylxanthine;SCHEMBL9119046;DTXSID10213604;LS-127049

Chemical Property of 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(phenylmethyl)-

Chemical Property:

• Vapor Pressure: 1.01E-11mmHg at 25°C
• Melting Point: 263 °C
• Boiling Point: 539.9°C at 760 mmHg
• PKA: 8.21±0.70(Predicted)
• Flash Point: 280.3°C
• PSA: 72.68000
• Density: 1.414g/cm³
• LogP: 0.47160
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 256.09602564
• Heavy Atom Count: 19
• Complexity: 381

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)C2=C(N=CN2)N(C1=O)CC3=CC=CC=C3

Technology Process of 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(phenylmethyl)-

There total 10 articles about 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(phenylmethyl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1-methyl-3-benzyl-9-aminoxanthine (141357-41-7) → 3-benzyl-1-methyl-3,7-dihydropurine-2,6-dione (63908-22-5)

Guidance literature:

With hydrogenchloride; sodium nitrite; In water; at 0 - 5 ℃; for 0.5h;

Reference yield: 83.0%

3-benzyl-7-(2,4-dimethoxybenzyl)-1-methyl-3,7-dihydropurine-2,6-dione → 3-benzyl-1-methyl-3,7-dihydropurine-2,6-dione (63908-22-5)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃;

DOI:10.1016/j.tet.2007.09.067

Reference yield: 73.0%

6-amino-1-benzyl-5-formylamino-3-methyl uracil → 3-benzyl-1-methyl-3,7-dihydropurine-2,6-dione (63908-22-5)

Guidance literature:

With sodium hydroxide; In water; at 80 ℃; for 0.5h;

upstream raw materials:

1-methyl-3-benzyl-9-aminoxanthine

benzyl chloride

1-methyl-3-benzyl-9-benzylideneaminoxanthine

potassium salt of 1-methyl-9-benzylideneaminoxanthine

Downstream raw materials:

3-benzyl-7-<(2,2-dimethyl)propyl>-1-methyl xanthine

1-methyl-7-neopentylxanthine

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